CID 9905972

Ml 10375

Structural Information

Molecular Formula
C17H25ClN2O3
SMILES
CC1CC(CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C
InChI
InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3
InChIKey
BUEFUOFMOXJXAR-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

12
Patents

340.15536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16264 179.9
[M+Na]+ 363.14458 191.6
[M+NH4]+ 358.18918 186.5
[M+K]+ 379.11852 185.0
[M-H]- 339.14808 182.8
[M+Na-2H]- 361.13003 184.0
[M]+ 340.15481 182.4
[M]- 340.15591 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe